(2S,4R)-4-[[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[[(2R)-1-azabicyclo[2.2.2]octane-2-carbonyl]amino]-2-(oxetan-3-yl)acetyl]-methylamino]-4-methylpentyl]-1,3-thiazol-4-yl]-hydroxymethyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoic acid

C37H52F3N7O8S — CID 145146264

About (2S,4R)-4-[[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[[(2R)-1-azabicyclo[2.2.2]octane-2-carbonyl]amino]-2-(oxetan-3-yl)acetyl]-methylamino]-4-methylpentyl]-1,3-thiazol-4-yl]-hydroxymethyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoic acid

(2S,4R)-4-[[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[[(2R)-1-azabicyclo[2.2.2]octane-2-carbonyl]amino]-2-(oxetan-3-yl)acetyl]-methylamino]-4-methylpentyl]-1,3-thiazol-4-yl]-hydroxymethyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoic acid (PubChem CID 145146264) has the molecular formula C37H52F3N7O8S and a molecular weight of 811.92 g/mol. Its IUPAC name is (2S,4R)-4-[[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[[(2R)-1-azabicyclo[2.2.2]octane-2-carbonyl]amino]-2-(oxetan-3-yl)acetyl]-methylamino]-4-methylpentyl]-1,3-thiazol-4-yl]-hydroxymethyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoic acid.

Molecular Properties

• Compound Name: (2S,4R)-4-[[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[[(2R)-1-azabicyclo[2.2.2]octane-2-carbonyl]amino]-2-(oxetan-3-yl)acetyl]-methylamino]-4-methylpentyl]-1,3-thiazol-4-yl]-hydroxymethyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoic acid
• PubChem CID: 145146264
• Molecular Formula: C37H52F3N7O8S
• Molecular Weight: 811.92 g/mol
• Exact Mass: 811.36
• IUPAC Name: (2S,4R)-4-[[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[[(2R)-1-azabicyclo[2.2.2]octane-2-carbonyl]amino]-2-(oxetan-3-yl)acetyl]-methylamino]-4-methylpentyl]-1,3-thiazol-4-yl]-hydroxymethyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoic acid
• SMILES: CC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CC2CCN1CC2)C1COC1)c1nc(C(O)N[C@@H](Cc2ncc(C(F)(F)F)cn2)C[C@H](C)C(=O)O)cs1
• InChI: InChI=1S/C37H52F3N7O8S/c1-19(2)27(46(5)35(51)31(23-16-54-17-23)45-33(50)28-11-22-6-8-47(28)9-7-22)13-29(55-21(4)48)34-44-26(18-56-34)32(49)43-25(10-20(3)36(52)53)12-30-41-14-24(15-42-30)37(38,39)40/h14-15,18-20,22-23,25,27-29,31-32,43,49H,6-13,16-17H2,1-5H3,(H,45,50)(H,52,53)/t20-,25+,27+,28+,29+,31-,32?/m0/s1
• InChIKey: KLDSNHKIYKLECW-JIZPINSFSA-N
• XLogP: 3.35
• TPSA: 196.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.92
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[[(2R)-1-azabicyclo[2.2.2]octane-2-carbonyl]amino]-2-(oxetan-3-yl)acetyl]-methylamino]-4-methylpentyl]-1,3-thiazol-4-yl]-hydroxymethyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoic acid?

The IUPAC name of (2S,4R)-4-[[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[[(2R)-1-azabicyclo[2.2.2]octane-2-carbonyl]amino]-2-(oxetan-3-yl)acetyl]-methylamino]-4-methylpentyl]-1,3-thiazol-4-yl]-hydroxymethyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoic acid (CID 145146264) is (2S,4R)-4-[[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[[(2R)-1-azabicyclo[2.2.2]octane-2-carbonyl]amino]-2-(oxetan-3-yl)acetyl]-methylamino]-4-methylpentyl]-1,3-thiazol-4-yl]-hydroxymethyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoic acid.

What is the SMILES notation for (2S,4R)-4-[[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[[(2R)-1-azabicyclo[2.2.2]octane-2-carbonyl]amino]-2-(oxetan-3-yl)acetyl]-methylamino]-4-methylpentyl]-1,3-thiazol-4-yl]-hydroxymethyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoic acid?

The canonical SMILES for (2S,4R)-4-[[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[[(2R)-1-azabicyclo[2.2.2]octane-2-carbonyl]amino]-2-(oxetan-3-yl)acetyl]-methylamino]-4-methylpentyl]-1,3-thiazol-4-yl]-hydroxymethyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoic acid is CC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CC2CCN1CC2)C1COC1)c1nc(C(O)N[C@@H](Cc2ncc(C(F)(F)F)cn2)C[C@H](C)C(=O)O)cs1.

What is the InChIKey of (2S,4R)-4-[[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[[(2R)-1-azabicyclo[2.2.2]octane-2-carbonyl]amino]-2-(oxetan-3-yl)acetyl]-methylamino]-4-methylpentyl]-1,3-thiazol-4-yl]-hydroxymethyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoic acid?

The InChIKey is KLDSNHKIYKLECW-JIZPINSFSA-N. The full InChI is InChI=1S/C37H52F3N7O8S/c1-19(2)27(46(5)35(51)31(23-16-54-17-23)45-33(50)28-11-22-6-8-47(28)9-7-22)13-29(55-21(4)48)34-44-26(18-56-34)32(49)43-25(10-20(3)36(52)53)12-30-41-14-24(15-42-30)37(38,39)40/h14-15,18-20,22-23,25,27-29,31-32,43,49H,6-13,16-17H2,1-5H3,(H,45,50)(H,52,53)/t20-,25+,27+,28+,29+,31-,32?/m0/s1.

What are the key properties of (2S,4R)-4-[[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[[(2R)-1-azabicyclo[2.2.2]octane-2-carbonyl]amino]-2-(oxetan-3-yl)acetyl]-methylamino]-4-methylpentyl]-1,3-thiazol-4-yl]-hydroxymethyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoic acid?

(2S,4R)-4-[[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[[(2R)-1-azabicyclo[2.2.2]octane-2-carbonyl]amino]-2-(oxetan-3-yl)acetyl]-methylamino]-4-methylpentyl]-1,3-thiazol-4-yl]-hydroxymethyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoic acid has a molecular weight of 811.92 g/mol, XLogP of 3.35, 18 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-[[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[[(2R)-1-azabicyclo[2.2.2]octane-2-carbonyl]amino]-2-(oxetan-3-yl)acetyl]-methylamino]-4-methylpentyl]-1,3-thiazol-4-yl]-hydroxymethyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoic acid is sourced from PubChem (CID 145146264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).